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Title: Materials Data on Ga8As16H102C32(S12O)3 by Materials Project

Abstract

(Ga2C8As4H24S9)4(H2O)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three water molecules and four Ga2C8As4H24S9 clusters. In each Ga2C8As4H24S9 cluster, there are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four S atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three AsC2S2 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.34 Å. In the second Ga site, Ga is bonded to four S atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three AsC2S2 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.34 Å. There are eight inequivalent C sites. In the first C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.94 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. Inmore » the third C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.94 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fifth C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the seventh C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.96 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are four inequivalent As sites. In the first As site, As is bonded to two C and two S atoms to form AsC2S2 tetrahedra that share corners with two GaS4 tetrahedra. There are one shorter (2.19 Å) and one longer (2.20 Å) As–S bond lengths. In the second As site, As is bonded to two C and two S atoms to form AsC2S2 tetrahedra that share a cornercorner with one GaS4 tetrahedra. There are one shorter (2.11 Å) and one longer (2.24 Å) As–S bond lengths. In the third As site, As is bonded to two C and two S atoms to form AsC2S2 tetrahedra that share a cornercorner with one GaS4 tetrahedra. There are one shorter (2.11 Å) and one longer (2.23 Å) As–S bond lengths. In the fourth As site, As is bonded to two C and two S atoms to form AsC2S2 tetrahedra that share corners with two GaS4 tetrahedra. There are one shorter (2.19 Å) and one longer (2.21 Å) As–S bond lengths. There are twenty-four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. There are nine inequivalent S sites. In the first S site, S is bonded in a single-bond geometry to one As atom. In the second S site, S is bonded in a water-like geometry to one Ga and one As atom. In the third S site, S is bonded in a water-like geometry to one Ga and one As atom. In the fourth S site, S is bonded in a water-like geometry to one Ga and one As atom. In the fifth S site, S is bonded in a water-like geometry to one Ga and one As atom. In the sixth S site, S is bonded in a single-bond geometry to one As atom. In the seventh S site, S is bonded in a water-like geometry to one Ga and one As atom. In the eighth S site, S is bonded in a water-like geometry to two Ga atoms. In the ninth S site, S is bonded in a water-like geometry to one Ga and one As atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1228185
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ga8As16H102C32(S12O)3; As-C-Ga-H-O-S
OSTI Identifier:
1674666
DOI:
https://doi.org/10.17188/1674666

Citation Formats

The Materials Project. Materials Data on Ga8As16H102C32(S12O)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1674666.
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The Materials Project. Materials Data on Ga8As16H102C32(S12O)3 by Materials Project. United States. doi:https://doi.org/10.17188/1674666
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The Materials Project. 2019. "Materials Data on Ga8As16H102C32(S12O)3 by Materials Project". United States. doi:https://doi.org/10.17188/1674666. https://www.osti.gov/servlets/purl/1674666. Pub date:Sun Jan 13 00:00:00 EST 2019
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@article{osti_1674666,
title = {Materials Data on Ga8As16H102C32(S12O)3 by Materials Project},
author = {The Materials Project},
abstractNote = {(Ga2C8As4H24S9)4(H2O)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three water molecules and four Ga2C8As4H24S9 clusters. In each Ga2C8As4H24S9 cluster, there are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four S atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three AsC2S2 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.34 Å. In the second Ga site, Ga is bonded to four S atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three AsC2S2 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.34 Å. There are eight inequivalent C sites. In the first C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.94 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.94 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fifth C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the seventh C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.95 Å. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one As and three H atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.96 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are four inequivalent As sites. In the first As site, As is bonded to two C and two S atoms to form AsC2S2 tetrahedra that share corners with two GaS4 tetrahedra. There are one shorter (2.19 Å) and one longer (2.20 Å) As–S bond lengths. In the second As site, As is bonded to two C and two S atoms to form AsC2S2 tetrahedra that share a cornercorner with one GaS4 tetrahedra. There are one shorter (2.11 Å) and one longer (2.24 Å) As–S bond lengths. In the third As site, As is bonded to two C and two S atoms to form AsC2S2 tetrahedra that share a cornercorner with one GaS4 tetrahedra. There are one shorter (2.11 Å) and one longer (2.23 Å) As–S bond lengths. In the fourth As site, As is bonded to two C and two S atoms to form AsC2S2 tetrahedra that share corners with two GaS4 tetrahedra. There are one shorter (2.19 Å) and one longer (2.21 Å) As–S bond lengths. There are twenty-four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. There are nine inequivalent S sites. In the first S site, S is bonded in a single-bond geometry to one As atom. In the second S site, S is bonded in a water-like geometry to one Ga and one As atom. In the third S site, S is bonded in a water-like geometry to one Ga and one As atom. In the fourth S site, S is bonded in a water-like geometry to one Ga and one As atom. In the fifth S site, S is bonded in a water-like geometry to one Ga and one As atom. In the sixth S site, S is bonded in a single-bond geometry to one As atom. In the seventh S site, S is bonded in a water-like geometry to one Ga and one As atom. In the eighth S site, S is bonded in a water-like geometry to two Ga atoms. In the ninth S site, S is bonded in a water-like geometry to one Ga and one As atom.},
doi = {10.17188/1674666},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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DOI: https://doi.org/10.17188/1674666
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